CAS号:595-15-3-大豆皂醇B - Soyasapogenol B-科华智慧

1. 主信息

英文名:	Soyasapogenol B
中文名:	大豆皂醇B
CAS编号:	595-15-3
化学分子式：	C₃₀H₅₀O₃
化学分子量：	458.7 g/mol
SMILES：	CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)CO)O)C)C
来源：	大豆
结构类型：	三萜类
其它名称或标识：	soyasapogenol B

2. 供应商与价格

供应商	包装规格	含量	价格(元)	购买	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	960	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	2880	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 83 87 0 1 0 0 0 0 0999 V2000 -6.0466 1.3240 1.0498 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0973 -0.8123 1.3971 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1305 -1.0670 0.0503 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5305 -0.8601 0.0669 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1949 0.5414 0.3476 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7743 0.5966 0.5622 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9724 -0.5843 -0.5255 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4500 -0.2504 -0.5708 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3967 -1.6831 -0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7547 0.3287 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2888 0.3089 0.4648 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8922 -1.6870 -0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0270 -0.1696 -0.6466 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8793 -1.1251 0.3374 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7134 -1.9289 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3764 1.3176 1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2337 2.0922 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2411 -1.8236 -0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4388 -1.7017 1.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1123 1.1683 1.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5431 1.2597 -0.2822 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2004 0.1209 1.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9204 0.1779 -1.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4643 2.3227 -0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8440 1.3072 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4322 -1.0919 0.1645 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3812 1.3577 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9289 -0.0727 -0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7389 -1.2523 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4363 -0.4292 -2.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5512 -1.9374 1.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7804 2.2024 -1.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9771 2.0505 0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0640 1.1038 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0966 0.2112 -1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0434 -2.7210 -0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3047 -1.3023 -1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6016 0.6882 1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3891 -2.2660 -1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0834 -2.2224 0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3429 -2.3678 -1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4901 -2.6779 -0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6316 0.9943 2.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6153 2.3853 1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4340 2.7125 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4237 2.5190 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6484 -2.8386 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5123 -1.3059 -1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1118 -2.7278 1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2487 -1.2780 2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3987 -1.8095 1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6938 1.7996 1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3917 1.5228 -0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1776 -0.9614 2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 0.5582 2.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2220 0.4183 2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6904 1.2420 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8714 0.1238 -2.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1945 -0.2389 -2.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8724 3.3132 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1548 2.3589 -1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4646 1.0607 -1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4595 2.3129 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7845 -2.0853 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0265 -0.0420 -0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6535 -0.4301 -1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4856 -1.2159 1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5059 -2.2600 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5179 -0.3354 -2.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9590 0.2905 -2.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1519 -1.4326 -2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9758 -2.9458 1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9510 -1.4647 2.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4788 -2.0462 1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3837 3.2215 -1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8701 2.2721 -1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3953 1.7640 -2.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5829 1.6785 1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0679 1.9485 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7524 3.1241 0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3681 2.2289 1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5384 -0.2405 1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3874 -0.2929 0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 81 1 0 0 0 0 2 26 1 0 0 0 0 2 82 1 0 0 0 0 3 29 1 0 0 0 0 3 83 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 34 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 22 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 23 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 35 1 0 0 0 0 9 12 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 20 2 0 0 0 0 11 14 1 0 0 0 0 11 25 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 21 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 14 31 1 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 20 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 24 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 24 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 27 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 28 1 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol

4.2 InChl

InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21+,22+,23-,24+,26+,27-,28+,29+,30+/m0/s1

4.3 InChlKey

YOQAQNKGFOLRGT-UXXABWCISA-N

4.4 Canonical SMILES

CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)CO)O)C)C

4.5 lsomeric SMILES

C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)CO)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 37 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.154737 -1.17534 0 0
M  V30 2 C -0.843235 -0.486842 0 0
M  V30 3 C -1.68647 -1.40531e-15 0 0
M  V30 4 C -1.68647 0.973684 0 0
M  V30 5 C -2.52971 1.46053 0 0
M  V30 6 C -3.37294 0.973684 0 0
M  V30 7 C -4.21618 1.46053 0 0
M  V30 8 C -4.21618 2.43421 0 0
M  V30 9 C -5.05941 2.92105 0 0
M  V30 10 C -5.90265 2.43421 0 0
M  V30 11 C -6.74588 2.92105 0 0
M  V30 12 C -6.74588 3.89474 0 0
M  V30 13 C -5.90265 4.38158 0 0
M  V30 14 C -5.05941 3.89474 0 0
M  V30 15 C -4.21618 4.38158 0 0
M  V30 16 C -3.37294 3.89474 0 0
M  V30 17 C -3.37294 2.92105 0 0
M  V30 18 C -2.52971 2.43421 0 0
M  V30 19 C -1.68647 2.92105 0 0
M  V30 20 C -0.843235 2.43421 0 0
M  V30 21 C -0.843235 1.46053 0 0
M  V30 22 C -4.32403e-16 0.973684 0 0
M  V30 23 C -0 -0 0 0
M  V30 24 O 0.843235 1.46053 0 0
M  V30 25 C 0 1.94737 0 0
M  V30 26 C -2.52971 4.38158 0 0
M  V30 27 C -2.52971 3.40789 0 0
M  V30 28 C -5.4158 5.22481 0 0
M  V30 29 C -6.38949 5.22481 0 0
M  V30 30 O -5.90265 6.06805 0 0
M  V30 31 O -7.58912 4.38158 0 0
M  V30 32 C -5.05941 1.94737 0 0
M  V30 33 C -1.7428 -0.859455 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 23
M  V30 3 1 2 3
M  V30 4 1 2 33
M  V30 5 1 3 4
M  V30 6 1 4 21
M  V30 7 1 4 5
M  V30 8 1 5 18
M  V30 9 2 5 6
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 8 17
M  V30 13 1 8 9
M  V30 14 1 9 14
M  V30 15 1 9 10
M  V30 16 1 9 32
M  V30 17 1 10 11
M  V30 18 1 11 12
M  V30 19 1 12 13
M  V30 20 1 12 31
M  V30 21 1 13 14
M  V30 22 1 13 28
M  V30 23 1 13 29
M  V30 24 1 14 15
M  V30 25 1 15 16
M  V30 26 1 16 17
M  V30 27 1 17 18
M  V30 28 1 17 27
M  V30 29 1 18 19
M  V30 30 1 18 26
M  V30 31 1 19 20
M  V30 32 1 20 21
M  V30 33 1 21 22
M  V30 34 1 21 25
M  V30 35 1 22 23
M  V30 36 1 22 24
M  V30 37 1 29 30
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

5.2 ¹H核磁共振谱(¹H NMR)

5.3 质谱(MS)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

回顶

6. 相关药材

中文名称	英文名称	拉丁文名称
毛果鱼藤	Hairypod Fishvane	Derris eriocarpa

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型